ID: ALA2238166
Max Phase: Preclinical
Molecular Formula: C20H22N2O4
Molecular Weight: 354.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(CCC(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O
Standard InChI: InChI=1S/C20H22N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2,4-6,10-12,22-24H,3,7-9H2,1H3,(H,21,25)
Standard InChI Key: MQTQTYNXVBXXBT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 354.41 | Molecular Weight (Monoisotopic): 354.1580 | AlogP: 2.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.41 | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: 0.11 |
| 1. Takahashi T, Miyazawa M. (2012) Synthesis and structureactivity relationships of serotonin derivatives effect on -glucosidase inhibition, 21 (8): [10.1007/s00044-011-9699-9] |
Source(1):
